Molecule

ID:7525

General Information
Structure
MolImage
Molecular Formula
C₉H₈FN
Molecular Mass
149.1649232
Exact Mass
149.06407748
Charge
0
InChI
InChI=1S/C9H8FN/c1-7-2-3-8(4-5-11)6-9(7)10/h2-3,6H,4H2,1H3
InChIKey
XQPIJOIPFIRHRO-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc(c(c1)F)C
Isomeric Smiles
c1c(c(cc(c1)CC#N)F)C
Calculated Properties
JChem
Acid pKa
13.712269
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.3250663
LogD (pH = 7.4)
2.325066
Log P
2.3250663
Molar Refractivity
41.6025
Polarizability
15.273545
Polar Surface Area
23.79
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation